(2S)-4-methyl-2-[(4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}phenyl)formamido]pentanamide

• ChemBase编号: 353655
• 分子式: C24H32N4O3
• 平均质量: 424.53588
• 单一同位素质量: 424.2474409
• SMILES: C(=O)(N[C@H](C(=O)N)CC(C)C)c1ccc(OC2CCN(Cc3ncccc3)CC2)cc1
• Canonical SMILES: CC(C[C@@H](C(=O)N)NC(=O)c1ccc(cc1)OC1CCN(CC1)Cc1ccccn1)C
• InChI: InChI=1S/C24H32N4O3/c1-17(2)15-22(23(25)29)27-24(30)18-6-8-20(9-7-18)31-21-10-13-28(14-11-21)16-19-5-3-4-12-26-19/h3-9,12,17,21-22H,10-11,13-16H2,1-2H3,(H2,25,29)(H,27,30)/t22-/m0/s1
• InChIKey: LDUCWSNPADYOIF-QFIPXVFZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-4-methyl-2-[(4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}phenyl)formamido]pentanamide
• IUPAC传统名: (2S)-4-methyl-2-[(4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}phenyl)formamido]pentanamide
• 别名: N~2~-(4-{[1-(2-pyridinylmethyl)-4-piperidinyl]oxy}benzoyl)-L-leucinamide

理论计算性质

JChem

• Acid pKa: 14.967808
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.33678424
• LogD (pH = 7.4): 1.801768
• Log P: 1.9988847
• 摩尔折射率: 119.9552 cm^3
• 极化性: 46.633995 Å^3
• 极化表面积: 97.55 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.06
• LOG S: -3.41
• 极化表面积: 97.55 Å^2
• 可自由旋转的化学键: 8